4,6-dimethyl-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 524318
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: n1(c(nnc1C1CCN(c2c(c(cc(n2)C)C)C#N)CC1)CN1CCCC1)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)c1nnc(n1C)CN1CCCC1)C
• InChI: InChI=1S/C21H29N7/c1-15-12-16(2)23-21(18(15)13-22)28-10-6-17(7-11-28)20-25-24-19(26(20)3)14-27-8-4-5-9-27/h12,17H,4-11,14H2,1-3H3
• InChIKey: NLQILHFDCGOLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.28232703
• LogD (pH = 7.4): 1.7456738
• Log P: 1.9168445
• 摩尔折射率: 113.7128 cm^3
• 极化性: 41.627316 Å^3
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.22
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4